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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6475 0.3659 0.0000   -2.6586 -0.2741 0.0000
C2 -1.4668 0.4952 0.0000   -1.5425 0.1323 0.0000
C3 0.0000 0.6406 0.0000   -0.1523 0.6222 0.0000
C4 0.7276 -0.7371 0.0000   0.8820 -0.5430 0.0000
C5 2.2646 -0.5459 0.0000   2.3294 0.0082 0.0000
H6 0.3047 1.2119 0.8860   0.0079 1.2496 0.8860
H7 0.3047 1.2119 -0.8860   0.0079 1.2496 -0.8860
H8 0.4183 -1.3033 0.8853   0.7162 -1.1665 0.8853
H9 0.4183 -1.3033 -0.8853   0.7162 -1.1665 -0.8853
H10 2.7720 -1.5160 0.0000   3.0530 -0.8135 0.0000
H11 2.5812 0.0105 0.8893   2.5047 0.6238 0.8893
H12 2.5812 0.0105 -0.8893   2.5047 0.6238 -0.8893
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1878 2.6618 3.5508 4.9960 3.1963 3.1963 3.6013 3.6013 5.7370 5.3157 5.3157
C2 1.1878 1.4740 2.5167 3.8739 2.1063 2.1063 2.7518 2.7518 4.6918 4.1727 4.1727
C3 2.6618 1.4740 1.5580 2.5566 1.0973 1.0973 2.1766 2.1766 3.5121 2.8018 2.8018
C4 3.5508 2.5167 1.5580 1.5489 2.1823 2.1823 1.0954 1.0954 2.1878 2.1876 2.1876
C5 4.9960 3.8739 2.5566 1.5489 2.7777 2.7777 2.1831 2.1831 1.0948 1.0957 1.0957
H6 3.1963 2.1063 1.0973 2.1823 2.7777 1.7719 2.5178 3.0784 3.7834 2.5740 3.1268
H7 3.1963 2.1063 1.0973 2.1823 2.7777 1.7719 3.0784 2.5178 3.7834 3.1268 2.5740
H8 3.6013 2.7518 2.1766 1.0954 2.1831 2.5178 3.0784 1.7706 2.5236 2.5306 3.0908
H9 3.6013 2.7518 2.1766 1.0954 2.1831 3.0784 2.5178 1.7706 2.5236 3.0908 2.5306
H10 5.7370 4.6918 3.5121 2.1878 1.0948 3.7834 3.7834 2.5236 2.5236 1.7769 1.7769
H11 5.3157 4.1727 2.8018 2.1876 1.0957 2.5740 3.1268 2.5306 3.0908 1.7769 1.7785
H12 5.3157 4.1727 2.8018 2.1876 1.0957 3.1268 2.5740 3.0908 2.5306 1.7769 1.7785
Maximum atom distance is 5.7370Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 179.406 C2 C3 C4 112.181
C3 C4 C5 110.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 109.127 C2 C3 H7 109.127
C3 C4 H8 108.979 C3 C4 H9 108.979
C4 C3 H6 109.310 C4 C3 H7 109.310
C4 C5 H10 110.518 C4 C5 H11 110.452
C4 C5 H12 110.452 C5 C4 H8 110.119
C5 C4 H9 110.119 H6 C3 H7 107.680
H8 C4 H9 107.834 H10 C5 H11 108.422
H10 C5 H12 108.422 H11 C5 H12 108.505

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.